Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567408/Gau-7019.inp" -scrdir="/scratch/webmo-5066/567408/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7020. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------- #N M062X/cc-pVTZ NMR Geom=Connectivity -------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,74=-55/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------------------------------- 4-fluoro-bromobenzene (C6H4FBr) ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 4 A6 3 D5 0 Br 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 6 D8 0 F 1 B11 2 A10 3 D9 0 Variables: B1 1.38079 B2 1.38678 B3 1.38596 B4 1.38596 B5 1.38079 B6 1.08044 B7 1.08015 B8 1.89402 B9 1.08015 B10 1.08044 B11 1.33973 A1 118.81668 A2 119.50018 A3 121.1473 A4 122.21898 A5 119.65903 A6 120.12475 A7 119.42635 A8 120.37506 A9 119.65903 A10 118.89051 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.380788 3 6 0 1.215047 0.000000 2.049226 4 6 0 2.394451 0.000000 1.321290 5 6 0 2.381489 0.000000 -0.064609 6 6 0 1.168169 0.000000 -0.736176 7 1 0 1.119912 0.000000 -1.815538 8 1 0 3.310637 0.000000 -0.615432 9 35 0 4.052749 0.000000 2.236362 10 1 0 1.244422 0.000000 3.128976 11 1 0 -0.938887 0.000000 1.915430 12 9 0 -1.172997 0.000000 -0.647276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380788 0.000000 3 C 2.382365 1.386776 0.000000 4 C 2.734813 2.395190 1.385960 0.000000 5 C 2.382365 2.785796 2.414308 1.385960 0.000000 6 C 1.380788 2.417882 2.785796 2.395190 1.386776 7 H 2.133162 3.386842 3.865935 3.385874 2.158086 8 H 3.367355 3.865904 3.389971 2.142497 1.080150 9 Br 4.628832 4.142074 2.843866 1.894019 2.843866 10 H 3.367354 2.145868 1.080150 2.142497 3.389971 11 H 2.133162 1.080441 2.158086 3.385874 3.865935 12 F 1.339734 2.342853 3.601926 4.074547 3.601926 6 7 8 9 10 6 C 0.000000 7 H 1.080441 0.000000 8 H 2.145868 2.497906 0.000000 9 Br 4.142074 5.001943 2.946771 0.000000 10 H 3.865904 4.946082 4.276662 2.946771 0.000000 11 H 3.386842 4.261312 4.946082 5.001943 2.497906 12 F 2.342853 2.573377 4.483747 5.968566 4.483747 11 12 11 H 0.000000 12 F 2.573377 0.000000 Stoichiometry C6H4BrF Framework group C2V[C2(FCCBr),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -2.433591 2 6 0 0.000000 1.208941 -1.766481 3 6 0 0.000000 1.207154 -0.379706 4 6 0 0.000000 0.000000 0.301222 5 6 0 0.000000 -1.207154 -0.379706 6 6 0 0.000000 -1.208941 -1.766481 7 1 0 0.000000 -2.130656 -2.330213 8 1 0 0.000000 -2.138331 0.167681 9 35 0 0.000000 0.000000 2.195241 10 1 0 0.000000 2.138331 0.167681 11 1 0 0.000000 2.130656 -2.330213 12 9 0 0.000000 0.000000 -3.773325 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7158492 0.6239249 0.5625217 Standard basis: CC-pVTZ (5D, 7F) There are 141 symmetry adapted cartesian basis functions of A1 symmetry. There are 43 symmetry adapted cartesian basis functions of A2 symmetry. There are 65 symmetry adapted cartesian basis functions of B1 symmetry. There are 105 symmetry adapted cartesian basis functions of B2 symmetry. There are 118 symmetry adapted basis functions of A1 symmetry. There are 41 symmetry adapted basis functions of A2 symmetry. There are 59 symmetry adapted basis functions of B1 symmetry. There are 91 symmetry adapted basis functions of B2 symmetry. 309 basis functions, 629 primitive gaussians, 354 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 522.9730426946 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 309 RedAO= T EigKep= 4.68D-05 NBF= 118 41 59 91 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 118 41 59 91 ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -2905.11610194 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 309 NOA= 42 NOB= 42 NVA= 267 NVB= 267 **** Warning!!: The largest alpha MO coefficient is 0.35039578D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 12 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.74D-13 3.33D-08 XBig12= 5.33D+00 6.76D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.74D-13 3.33D-08 XBig12= 4.68D-02 1.04D-01. 3 vectors produced by pass 2 Test12= 3.74D-13 3.33D-08 XBig12= 8.40D-04 1.03D-02. 3 vectors produced by pass 3 Test12= 3.74D-13 3.33D-08 XBig12= 6.06D-06 1.06D-03. 3 vectors produced by pass 4 Test12= 3.74D-13 3.33D-08 XBig12= 5.57D-08 6.68D-05. 3 vectors produced by pass 5 Test12= 3.74D-13 3.33D-08 XBig12= 6.27D-10 1.13D-05. 3 vectors produced by pass 6 Test12= 3.74D-13 3.33D-08 XBig12= 1.03D-11 1.75D-06. 2 vectors produced by pass 7 Test12= 3.74D-13 3.33D-08 XBig12= 1.36D-13 9.81D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 23 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 4.5432 Anisotropy = 127.0875 XX= 89.2682 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 25.6593 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= -101.2979 Eigenvalues: -101.2979 25.6593 89.2682 2 C Isotropic = 53.3932 Anisotropy = 173.8458 XX= 169.2904 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -20.8813 ZY= 32.8764 XZ= 0.0000 YZ= 41.6339 ZZ= 11.7705 Eigenvalues: -45.2307 36.1200 169.2904 3 C Isotropic = 33.9558 Anisotropy = 182.7570 XX= 155.7938 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -54.0259 ZY= -48.9700 XZ= 0.0000 YZ= -40.6742 ZZ= 0.0995 Eigenvalues: -79.3217 25.3952 155.7938 4 C Isotropic = 37.2356 Anisotropy = 139.6092 XX= 130.3084 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 55.7855 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= -74.3871 Eigenvalues: -74.3871 55.7855 130.3084 5 C Isotropic = 33.9558 Anisotropy = 182.7570 XX= 155.7938 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -54.0259 ZY= 48.9700 XZ= 0.0000 YZ= 40.6742 ZZ= 0.0995 Eigenvalues: -79.3217 25.3952 155.7938 6 C Isotropic = 53.3932 Anisotropy = 173.8458 XX= 169.2904 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -20.8813 ZY= -32.8764 XZ= 0.0000 YZ= -41.6339 ZZ= 11.7705 Eigenvalues: -45.2307 36.1200 169.2904 7 H Isotropic = 24.1909 Anisotropy = 5.6102 XX= 21.2300 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 24.5549 ZY= -1.7855 XZ= 0.0000 YZ= -2.1439 ZZ= 26.7876 Eigenvalues: 21.2300 23.4116 27.9310 8 H Isotropic = 23.7590 Anisotropy = 9.9852 XX= 19.5020 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 24.2798 ZY= 3.8566 XZ= 0.0000 YZ= 4.6100 ZZ= 27.4953 Eigenvalues: 19.5020 21.3593 30.4159 9 Br Isotropic = 2116.7314 Anisotropy = 1219.9240 XX= 1697.5309 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 1722.6492 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 2930.0141 Eigenvalues: 1697.5309 1722.6492 2930.0141 10 H Isotropic = 23.7590 Anisotropy = 9.9852 XX= 19.5020 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 24.2798 ZY= -3.8566 XZ= 0.0000 YZ= -4.6100 ZZ= 27.4953 Eigenvalues: 19.5020 21.3593 30.4159 11 H Isotropic = 24.1909 Anisotropy = 5.6102 XX= 21.2300 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 24.5549 ZY= 1.7855 XZ= 0.0000 YZ= 2.1439 ZZ= 26.7876 Eigenvalues: 21.2300 23.4116 27.9310 12 F Isotropic = 293.8915 Anisotropy = 117.6625 XX= 372.3331 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 206.6470 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 302.6943 Eigenvalues: 206.6470 302.6943 372.3331 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A2) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (B2) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (B2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -485.38143 -63.36943 -57.18988 -57.18755 -57.18749 Alpha occ. eigenvalues -- -25.26413 -10.64226 -10.61056 -10.57210 -10.57208 Alpha occ. eigenvalues -- -10.56666 -10.56666 -9.03384 -6.85684 -6.84799 Alpha occ. eigenvalues -- -6.84786 -2.89074 -2.88750 -2.88732 -2.87917 Alpha occ. eigenvalues -- -2.87917 -1.38497 -1.00042 -0.91296 -0.87829 Alpha occ. eigenvalues -- -0.82733 -0.73513 -0.70521 -0.64628 -0.59685 Alpha occ. eigenvalues -- -0.58080 -0.56292 -0.53296 -0.52090 -0.50359 Alpha occ. eigenvalues -- -0.47111 -0.43805 -0.43134 -0.38256 -0.35635 Alpha occ. eigenvalues -- -0.33784 -0.30070 Alpha virt. eigenvalues -- -0.00316 0.01113 0.03116 0.08579 0.09271 Alpha virt. eigenvalues -- 0.11004 0.13650 0.16498 0.17560 0.19916 Alpha virt. eigenvalues -- 0.23007 0.26039 0.27481 0.27512 0.28074 Alpha virt. eigenvalues -- 0.31836 0.31897 0.32787 0.33218 0.34811 Alpha virt. eigenvalues -- 0.34996 0.35295 0.37490 0.38430 0.39233 Alpha virt. eigenvalues -- 0.40925 0.41993 0.42556 0.42912 0.44794 Alpha virt. eigenvalues -- 0.45162 0.46293 0.46963 0.48215 0.49191 Alpha virt. eigenvalues -- 0.50347 0.51835 0.56042 0.56995 0.60108 Alpha virt. eigenvalues -- 0.61341 0.61762 0.62721 0.64448 0.66384 Alpha virt. eigenvalues -- 0.67163 0.69536 0.73178 0.76556 0.76572 Alpha virt. eigenvalues -- 0.77952 0.78764 0.79647 0.81738 0.83726 Alpha virt. eigenvalues -- 0.86289 0.87155 0.89640 0.90271 0.92375 Alpha virt. eigenvalues -- 0.93369 0.98886 1.01088 1.01959 1.06696 Alpha virt. eigenvalues -- 1.07820 1.08902 1.09296 1.10891 1.11902 Alpha virt. eigenvalues -- 1.14723 1.16513 1.19771 1.21330 1.22742 Alpha virt. eigenvalues -- 1.25106 1.26085 1.27678 1.32304 1.32650 Alpha virt. eigenvalues -- 1.33860 1.35909 1.37981 1.42863 1.43585 Alpha virt. eigenvalues -- 1.43855 1.46290 1.47488 1.49572 1.53418 Alpha virt. eigenvalues -- 1.53635 1.54046 1.59861 1.63408 1.64552 Alpha virt. eigenvalues -- 1.68095 1.70748 1.73318 1.75664 1.78682 Alpha virt. eigenvalues -- 1.78808 1.81079 1.82948 1.85371 1.89240 Alpha virt. eigenvalues -- 1.92081 1.92304 1.96425 2.00725 2.01364 Alpha virt. eigenvalues -- 2.02220 2.04003 2.08601 2.10803 2.11429 Alpha virt. eigenvalues -- 2.14813 2.16321 2.22863 2.23761 2.28546 Alpha virt. eigenvalues -- 2.29342 2.31298 2.31372 2.36945 2.37844 Alpha virt. eigenvalues -- 2.39485 2.41633 2.42828 2.46794 2.47923 Alpha virt. eigenvalues -- 2.53312 2.54470 2.57558 2.59258 2.63969 Alpha virt. eigenvalues -- 2.65151 2.66149 2.68021 2.69866 2.72086 Alpha virt. eigenvalues -- 2.72206 2.73438 2.77240 2.79796 2.79973 Alpha virt. eigenvalues -- 2.80902 2.84380 2.88468 2.89361 2.90315 Alpha virt. eigenvalues -- 2.93137 2.94546 2.96458 2.99298 3.01432 Alpha virt. eigenvalues -- 3.02305 3.03798 3.04416 3.05557 3.05833 Alpha virt. eigenvalues -- 3.07019 3.09441 3.09715 3.10277 3.11308 Alpha virt. eigenvalues -- 3.12818 3.14622 3.17759 3.22669 3.24673 Alpha virt. eigenvalues -- 3.25676 3.29240 3.31584 3.32281 3.35225 Alpha virt. eigenvalues -- 3.36786 3.39054 3.39597 3.40573 3.41292 Alpha virt. eigenvalues -- 3.43469 3.52250 3.53498 3.60361 3.64407 Alpha virt. eigenvalues -- 3.65805 3.65846 3.66022 3.73402 3.73964 Alpha virt. eigenvalues -- 3.74830 3.76080 3.76479 3.77316 3.79184 Alpha virt. eigenvalues -- 3.83170 3.84303 3.86654 3.91007 3.94091 Alpha virt. eigenvalues -- 3.94848 4.02798 4.05288 4.06651 4.06736 Alpha virt. eigenvalues -- 4.08721 4.10095 4.13298 4.17683 4.21092 Alpha virt. eigenvalues -- 4.23536 4.27484 4.28460 4.29733 4.29845 Alpha virt. eigenvalues -- 4.30292 4.31930 4.32744 4.38136 4.48093 Alpha virt. eigenvalues -- 4.53972 4.58791 4.65910 4.66051 4.66092 Alpha virt. eigenvalues -- 4.70023 4.71837 4.78832 4.86265 4.86795 Alpha virt. eigenvalues -- 4.94597 4.98335 4.98374 4.99705 5.00444 Alpha virt. eigenvalues -- 5.08044 5.20062 5.21820 5.30549 5.49931 Alpha virt. eigenvalues -- 5.52819 5.73367 5.73380 5.77583 5.85189 Alpha virt. eigenvalues -- 6.06366 6.25496 6.48546 6.90673 6.93255 Alpha virt. eigenvalues -- 7.01927 7.10186 7.27712 7.38341 7.68472 Alpha virt. eigenvalues -- 8.16983 8.35797 8.44072 8.78112 8.98805 Alpha virt. eigenvalues -- 9.13321 11.64988 11.88686 12.49310 12.60296 Alpha virt. eigenvalues -- 13.14800 15.35991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.699910 0.391875 0.010834 -0.052907 0.010834 0.391875 2 C 0.391875 5.264919 0.290673 -0.024830 -0.043682 -0.030764 3 C 0.010834 0.290673 5.160858 0.402305 -0.027706 -0.043682 4 C -0.052907 -0.024830 0.402305 5.084403 0.402305 -0.024830 5 C 0.010834 -0.043682 -0.027706 0.402305 5.160858 0.290673 6 C 0.391875 -0.030764 -0.043682 -0.024830 0.290673 5.264919 7 H -0.055359 0.012225 -0.003436 0.008105 -0.049011 0.425689 8 H 0.004257 -0.001905 0.008442 -0.049668 0.418361 -0.033635 9 Br -0.000148 0.007634 -0.074866 0.297070 -0.074866 0.007634 10 H 0.004257 -0.033635 0.418361 -0.049668 0.008442 -0.001905 11 H -0.055359 0.425689 -0.049011 0.008105 -0.003436 0.012225 12 F 0.368966 -0.076524 0.010866 -0.001718 0.010866 -0.076524 7 8 9 10 11 12 1 C -0.055359 0.004257 -0.000148 0.004257 -0.055359 0.368966 2 C 0.012225 -0.001905 0.007634 -0.033635 0.425689 -0.076524 3 C -0.003436 0.008442 -0.074866 0.418361 -0.049011 0.010866 4 C 0.008105 -0.049668 0.297070 -0.049668 0.008105 -0.001718 5 C -0.049011 0.418361 -0.074866 0.008442 -0.003436 0.010866 6 C 0.425689 -0.033635 0.007634 -0.001905 0.012225 -0.076524 7 H 0.535907 -0.007700 -0.000239 0.000039 -0.000150 0.001373 8 H -0.007700 0.519819 -0.001600 -0.000162 0.000039 -0.000021 9 Br -0.000239 -0.001600 34.934877 -0.001600 -0.000239 0.000004 10 H 0.000039 -0.000162 -0.001600 0.519819 -0.007700 -0.000021 11 H -0.000150 0.000039 -0.000239 -0.007700 0.535907 0.001373 12 F 0.001373 -0.000021 0.000004 -0.000021 0.001373 8.932036 Mulliken charges: 1 1 C 0.280966 2 C -0.181673 3 C -0.103637 4 C 0.001328 5 C -0.103637 6 C -0.181673 7 H 0.132558 8 H 0.143773 9 Br -0.093660 10 H 0.143773 11 H 0.132558 12 F -0.170676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.280966 2 C -0.049115 3 C 0.040136 4 C 0.001328 5 C 0.040136 6 C -0.049115 9 Br -0.093660 12 F -0.170676 Electronic spatial extent (au): = 1687.7454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2798 Tot= 0.2798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.6589 YY= -50.7760 ZZ= -63.3416 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4001 YY= 7.4828 ZZ= -5.0827 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 72.5993 XYY= 0.0000 XXY= 0.0000 XXZ= 15.6271 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.2076 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.8510 YYYY= -276.6056 ZZZZ= -1535.6275 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.7219 XXZZ= -258.7189 YYZZ= -272.8024 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.229730426946D+02 E-N=-7.972657401627D+03 KE= 2.900330881779D+03 Symmetry A1 KE= 2.093660076832D+03 Symmetry A2 KE= 4.529532623158D+01 Symmetry B1 KE= 3.435438442654D+02 Symmetry B2 KE= 4.178316344505D+02 1\1\GINC-COMPUTE-0-44\SP\RM062X\CC-pVTZ\C6H4Br1F1\ZDANOVSKAIA\25-May-2 016\0\\#N M062X/cc-pVTZ NMR Geom=Connectivity\\4-fluoro-bromobenzene ( C6H4FBr)\\0,1\C\C,1,1.3807875\C,2,1.3867762,1,118.81668\C,3,1.3859595, 2,119.50018,1,0.,0\C,4,1.3859595,3,121.1473,2,0.,0\C,1,1.3807875,2,122 .21898,3,0.,0\H,6,1.0804408,1,119.65903,2,180.,0\H,5,1.0801496,4,120.1 2475,3,180.,0\Br,4,1.894019,3,119.42635,2,180.,0\H,3,1.0801496,2,120.3 7506,1,180.,0\H,2,1.0804408,1,119.65903,6,180.,0\F,1,1.339734,2,118.89 051,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-2905.1161019\RMS D=4.822e-09\Dipole=-0.0963709,0.,-0.0531788\Quadrupole=-1.5982273,-1.7 843869,3.3826142,0.,-3.9518172,0.\PG=C02V [C2(F1C1C1Br1),SGV(C4H4)]\\@ HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON Job cpu time: 0 days 0 hours 19 minutes 34.7 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 17:39:52 2016.